[(1S,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate
| Internal ID | de213ab7-62df-497e-8ed0-7568e154853f |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,3-dioxepanes |
| IUPAC Name | [(1S,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate |
| SMILES (Canonical) | CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C7(CO7)C)OC(=O)CC(C)C)COC(=O)CC(C)C)C=C(C6=O)C)O)O)CO |
| SMILES (Isomeric) | CCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@]4(O1)[C@@H]([C@@H]([C@@]3(O2)[C@]7(CO7)C)OC(=O)CC(C)C)COC(=O)CC(C)C)C=C(C6=O)C)O)O)CO |
| InChI | InChI=1S/C40H56O13/c1-8-9-10-11-12-13-14-15-37-51-33-29-32-36(20-41,50-32)34(45)38(46)26(18-24(6)30(38)44)39(29,52-37)25(19-47-27(42)16-22(2)3)31(49-28(43)17-23(4)5)40(33,53-37)35(7)21-48-35/h12-15,18,22-23,25-26,29,31-34,41,45-46H,8-11,16-17,19-21H2,1-7H3/b13-12+,15-14+/t25-,26-,29+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40+/m1/s1 |
| InChI Key | XVYNJBXBKDCQQP-ATXGUWOKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H56O13 |
| Molecular Weight | 744.90 g/mol |
| Exact Mass | 744.37209184 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/80974170-85f1-11ee-b19b-fbb4f30949c2.jpg "2D Structure of [(1S,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.70% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 98.36% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.27% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.42% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.27% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.65% | 96.95% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 91.84% | 92.32% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.69% | 96.90% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.47% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.23% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.01% | 97.25% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 89.23% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.07% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.85% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.82% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.49% | 98.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.42% | 98.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.10% | 96.77% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.92% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.47% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.41% | 94.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.37% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.26% | 97.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.06% | 90.17% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.80% | 90.93% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.62% | 85.94% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.42% | 95.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.83% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.56% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.14% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.78% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.26% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.30% | 97.29% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.98% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.19% | 92.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.85% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.74% | 82.69% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.72% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Maprounea africana |
| PubChem | 162970647 |
| LOTUS | LTS0135252 |
| wikiData | Q105343259 |